Experiment: 3ECI

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1UGM	PDB entry 1UGM

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	32 % PEG 4000, 0.1 M NA ACETATE, PH 4.50, 0.2 M AMMONIUM ACETATE, VAPOR DIFFUSION, HANGING DROP, CRYOPROTECTION 20% GLYCEROL, TEMPERATURE 298K

Crystal Properties
Matthews coefficient	Solvent content
2.07	40.7

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 80.066	α = 90
b = 80.066	β = 90
c = 37.089	γ = 90

Symmetry
Space Group	P 42

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD	MIRRORS	2007-04-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.97926	APS	23-ID-D

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.65	40	99.4	0.059		4.1	7058	7058		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.65	2.74	100		0.713	2.19	4.1	682

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1UGM	2.65	28.31	6602	397	99.42	0.2371	0.23325	0.24	0.30379	0.31	RANDOM	37.478

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-1.11			-1.11		2.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.736
r_dihedral_angle_3_deg	17.557
r_dihedral_angle_4_deg	15.968
r_dihedral_angle_1_deg	6.746
r_mcangle_it	1.968
r_scangle_it	1.869
r_angle_refined_deg	1.348
r_scbond_it	1.206
r_mcbond_it	1.181
r_angle_other_deg	0.929

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.736
r_dihedral_angle_3_deg	17.557
r_dihedral_angle_4_deg	15.968
r_dihedral_angle_1_deg	6.746
r_mcangle_it	1.968
r_scangle_it	1.869
r_angle_refined_deg	1.348
r_scbond_it	1.206
r_mcbond_it	1.181
r_angle_other_deg	0.929
r_mcbond_other	0.219
r_chiral_restr	0.072
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1649
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
HKL-2000	data collection
PHASER	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.